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BDBM59505

E3L003204
Internal ID: BDB003204
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003204/BDB003204.sdf
Basic Properties
Compound ID
E3L003204
Internal ID
BDB003204
Molecular formula
C14H20N2O3S
Molecular weight
296.392000
Exact mass
296.119463
XLogP
1.0186
TPSA
75.2700
HBA / HBD
4 / 2
Rotatable bonds
4
Heavy atoms / rings
20 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
XHEGZUCNHFQTIR-UHFFFAOYSA-N
SMILES
Cc1ccc(NC(=O)CNC2CCS(=O)(=O)C2)cc1C
Aliases
BDBM59505 (preferred) N-(3,4-dimethylphenyl)-2-[(1,1-dioxothiolan-3-yl)amino]acetamide (source_name) BDBM59505 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM59505 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59505 Open - 10.7270/Q2HD7T4S
PubChem CID4839937 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC(=O)CNC2CCS(=O)(=O)C2)cc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003204/BDB003204.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003204/BDB003204.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003204/BDB003204.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003204/BDB003204.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003204/BDB003204.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59505 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1